4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol

C23H50O3 — CID 162148938

IUPAC4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC(CO)CC(C)(C)C.CC(C)(C)CC(O)COC(C)(C)C
InChIInChI=1S/C12H26O.C11H24O2/c1-11(2,3)7-10(9-13)8-12(4,5)6;1-10(2,3)7-9(12)8-13-11(4,5)6/h10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3
InChIKeyZKXXZRDKXDAJRE-UHFFFAOYSA-N
MW374.65 g/mol
LogP6.07
Rot. Bonds6

About 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol

4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol (PubChem CID 162148938) has the molecular formula C23H50O3 and a molecular weight of 374.65 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol
PubChem CID162148938
Molecular FormulaC23H50O3
Molecular Weight374.65 g/mol
Exact Mass374.38
IUPAC Name4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC(CO)CC(C)(C)C.CC(C)(C)CC(O)COC(C)(C)C
InChIInChI=1S/C12H26O.C11H24O2/c1-11(2,3)7-10(9-13)8-12(4,5)6;1-10(2,3)7-9(12)8-13-11(4,5)6/h10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3
InChIKeyZKXXZRDKXDAJRE-UHFFFAOYSA-N
XLogP6.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-6-[(2-methylpropan-2-yl)oxy]hexane-1,2,3,4,5-pentol
CID 170654409
N-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentyl]-N-methylhydroxylamine
CID 144724391
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
3-[2-(2,3-dihydroxypropoxy)propan-2-yloxy]propane-1,2-diol
CID 22994800
[(2S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]propyl] acetate
CID 10932579
4,4-dimethyl-2-propylpentan-1-ol
CID 87272554
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propan-1-ol
CID 55281826
1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]butan-2-ol
CID 134453133
1-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propan-2-ol
CID 155627567
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
CID 8741528
4,4-dimethyl-2-(methylaminomethyl)pentan-1-ol
CID 117241786
1-[(2-methylpropan-2-yl)oxy]nonan-2-ol
CID 105084981

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol (CID 162148938) is 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol is CC(C)(C)CC(CO)CC(C)(C)C.CC(C)(C)CC(O)COC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol?
The InChIKey is ZKXXZRDKXDAJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C11H24O2/c1-11(2,3)7-10(9-13)8-12(4,5)6;1-10(2,3)7-9(12)8-13-11(4,5)6/h10,13H,7-9H2,1-6H3;9,12H,7-8H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol?
4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol has a molecular weight of 374.65 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-2-ol;2-(2,2-dimethylpropyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 162148938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).